REMARK Name = BDB006213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.403 0.299 -0.362 0.00 0.00 -0.232 N ATOM 2 C LIG 1 0.269 -0.237 -1.011 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.799 0.201 -0.251 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.286 0.227 -0.140 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.475 0.996 1.127 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.258 1.414 1.711 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.065 2.115 2.691 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.243 0.876 0.831 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.081 0.854 0.850 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.765 1.330 1.620 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.104 1.283 2.990 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.190 0.774 4.075 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.393 1.687 3.398 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.354 2.080 2.470 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.032 2.080 1.122 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.210 2.554 -0.041 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.755 1.711 0.698 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.794 -1.205 -0.027 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -3.791 -1.720 -0.894 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -4.450 -0.905 -1.976 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.256 -3.038 -0.710 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.746 -3.846 0.303 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.329 -5.453 0.494 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.776 -3.355 1.163 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.312 -2.048 1.005 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.184 0.652 -2.054 0.00 0.00 +0.145 A ATOM 27 C LIG 1 2.770 0.311 -0.751 0.00 0.00 +0.108 A ATOM 28 C LIG 1 3.720 0.030 0.246 0.00 0.00 +0.044 A ATOM 29 C LIG 1 5.074 0.021 -0.080 0.00 0.00 +0.039 A ATOM 30 C LIG 1 5.497 0.287 -1.381 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.553 0.612 -2.360 0.00 0.00 +0.048 A BRANCH 29 32 ATOM 32 C LIG 1 6.065 -0.325 0.954 0.00 0.00 +0.246 C ATOM 33 N LIG 1 6.747 0.714 1.590 0.00 0.00 -0.304 N ATOM 34 C LIG 1 7.623 0.359 2.693 0.00 0.00 +0.132 C ATOM 35 C LIG 1 6.329 2.108 1.524 0.00 0.00 +0.132 C ATOM 36 O LIG 1 6.234 -1.519 1.189 0.00 0.00 -0.270 OA ENDBRANCH 29 32 BRANCH 26 38 ATOM 37 C LIG 1 2.647 1.567 -4.199 0.00 0.00 +0.277 C ATOM 38 O LIG 1 2.224 1.077 -2.933 0.00 0.00 -0.493 OA ENDBRANCH 26 38 ENDBRANCH 1 27 BRANCH 2 39 ATOM 39 C LIG 1 0.345 -1.142 -2.216 0.00 0.00 +0.032 C ATOM 40 C LIG 1 -0.560 -0.658 -3.348 0.00 0.00 +0.014 C ATOM 41 C LIG 1 0.029 -2.593 -1.850 0.00 0.00 +0.014 C ENDBRANCH 2 39 TORSDOF 6